MetAssign: probabilistic annotation of metabolites from LC-MS data using a Bayesian clustering approach.

ABSTRACT:

Motivation

The use of liquid chromatography coupled to mass spectrometry has enabled the high-throughput profiling of the metabolite composition of biological samples. However, the large amount of data obtained can be difficult to analyse and often requires computational processing to understand which metabolites are present in a sample. This article looks at the dual problem of annotating peaks in a sample with a metabolite, together with putatively annotating whether a metabolite is present in the sample. The starting point of the approach is a Bayesian clustering of peaks into groups, each corresponding to putative adducts and isotopes of a single metabolite.

Results

The Bayesian modelling introduced here combines information from the mass-to-charge ratio, retention time

SUBMITTER: Daly R 

PROVIDER: S-EPMC4173012 | biostudies-literature | 2014 Oct

REPOSITORIES: biostudies-literature